wengong-jin / icml18-jtnn
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
☆517Updated 2 years ago
Alternatives and similar repositories for icml18-jtnn:
Users that are interested in icml18-jtnn are comparing it to the libraries listed below
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆385Updated 2 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆267Updated last year
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆147Updated 6 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆503Updated last year
- Benchmarks for generative chemistry☆430Updated last year
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆312Updated last year
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆862Updated 7 months ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆167Updated 6 years ago
- ☆357Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆320Updated 3 years ago
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆496Updated 7 years ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆307Updated 4 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆324Updated 2 years ago
- Sample code for Constrained Graph Variational Autoencoders☆233Updated last year
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆149Updated 6 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆145Updated 2 years ago
- ☆164Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆242Updated 3 months ago
- Python package for graph neural networks in chemistry and biology☆741Updated last year
- Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925☆269Updated 4 years ago
- Graph neural networks for molecular design.☆367Updated last year
- The official implementation of the Molecule Attention Transformer.☆241Updated 4 years ago
- ☆176Updated last year
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆262Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆709Updated last month
- ☆348Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆306Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆132Updated last year
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆262Updated last year